3Y3

1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea

Created: 2014-12-09
Last modified:  2015-02-18

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count1
Bond Count68
Aromatic Bond Count27
2D diagram of 3Y3
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Chemical Component Summary

Name1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea
Systematic Name (OpenEye OEToolkits)1-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-3-[(1S)-1-[4-(3-azanyl-1H-indazol-6-yl)-5-chloranyl-1H-imidazol-2-yl]-2-phenyl-ethyl]urea
FormulaC27 H26 Cl2 N8 O
Molecular Weight549.454
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc1cc(c(cc1)CN)CNC(=O)NC(c4nc(c2ccc3c(c2)nnc3N)c(Cl)n4)Cc5ccccc5
SMILESCACTVS3.385NCc1ccc(Cl)cc1CNC(=O)N[CH](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)n[nH]c5c4
SMILESOpenEye OEToolkits1.9.2c1ccc(cc1)CC(c2[nH]c(c(n2)c3ccc4c(c3)[nH]nc4N)Cl)NC(=O)NCc5cc(ccc5CN)Cl
Canonical SMILESCACTVS3.385 NCc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)n[nH]c5c4
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc(cc1)C[C@@H](c2[nH]c(c(n2)c3ccc4c(c3)[nH]nc4N)Cl)NC(=O)NCc5cc(ccc5CN)Cl
InChIInChI1.03 InChI=1S/C27H26Cl2N8O/c28-19-8-6-17(13-30)18(11-19)14-32-27(38)33-22(10-15-4-2-1-3-5-15)26-34-23(24(29)35-26)16-7-9-20-21(12-16)36-37-25(20)31/h1-9,11-12,22H,10,13-14,30H2,(H,34,35)(H3,31,36,37)(H2,32,33,38)/t22-/m0/s1
InChIKeyInChI1.03 PKKLAAQPYSEUAW-QFIPXVFZSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3398635
PubChem 24765245
ChEMBL CHEMBL3398635